MMsINC Database Search


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MMsINC code: MMs02369438

Type: Tautomer
Formula: C₁₅H₁₅N₃

SMILES:

N=C1N(CCN1c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15N3/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14/h1-10,16H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4368 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.38967	SlogP: 2.94797	Reactive groups: 0

Topological Properties
Globularity: 0.057678	Sterimol/B1: 3.17783	Sterimol/B2: 3.37858	Sterimol/B3: 3.54472
Sterimol/B4: 5.1338	Sterimol/L: 15.0491

Surface and Volume Properties
Accessible surface: 464.29	Positive charged surface: 290.444	Negative charged surface: 173.847	Volume: 242.25
Hydrophobic surface: 414.553	Hydrophilic surface: 49.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02369437
NCID-ZINC01765335